NP-MRD: Showing NP-Card for (-)-Concentricol C (NP0075214)

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Record Information

Version

1.0

Created at

2022-04-28 20:30:47 UTC

Updated at

2022-04-28 20:30:48 UTC

NP-MRD ID

NP0075214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Concentricol C

Description

Concentricol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Concentricol C is found in Daldinia concentrica . It was first documented in 2002 (PMID: 12502330). Based on a literature review a significant number of articles have been published on Concentricol C (PMID: 35490355) (PMID: 35490354) (PMID: 35490353) (PMID: 35490352).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222312D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282222312D          

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    1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  1  0  0  0
 20 29  1  1  0  0  0
 19 30  1  6  0  0  0
 16 31  1  0  0  0  0
 11 32  1  0  0  0  0
  8 33  1  1  0  0  0
  7 34  1  6  0  0  0
  7 35  1  6  0  0  0
  3 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC\C(C)=C\CC[C@](C)(O)[C@@H](O)CC\C(C)=C\CC\C=C(/C)CC[C@H](O)[C@@](C)(O)CC\C=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O7/c1-24(16-18-29(35)31(6,37)20-10-14-26(3)22-33)12-8-9-13-25(2)17-19-30(36)32(7,38)21-11-15-27(4)23-39-28(5)34/h12-15,29-30,33,35-38H,8-11,16-23H2,1-7H3/b24-12+,25-13+,26-14+,27-15+/t29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
FBTWHMZRGOCBMO-SYSGTNNFSA-N

> <FORMULA>
C32H56O7

> <MOLECULAR_WEIGHT>
552.793

> <EXACT_MASS>
552.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
64.99995441999386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.176624488333335

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.994775436876349

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.425688978581455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079704276229413

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
161.85990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      10.010  25.340   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.780  24.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.010  22.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.700  21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390  20.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.080   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.644   3.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.976   4.771   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.620   5.335   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.770   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.620  16.004   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.390  17.338   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.724  19.235   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.056  20.775   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.780  21.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.780  26.674   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.320  26.674   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.010  28.007   0.000  0.00  0.00           C+0
CONECT    1    2   37                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   28   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   20                                                            
CONECT   29   20                                                            
CONECT   30   19                                                            
CONECT   31   16                                                            
CONECT   32   11                                                            
CONECT   33    8                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    3                                                            
CONECT   37    1   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆O₇

Average Mass

552.7930 Da

Monoisotopic Mass

552.40260 Da

IUPAC Name

(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

Traditional Name

(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraen-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC\C(C)=C\CC[C@](C)(O)[C@@H](O)CC\C(C)=C\CC\C=C(/C)CC[C@H](O)[C@@](C)(O)CC\C=C(/C)CO

InChI Identifier

InChI=1S/C32H56O7/c1-24(16-18-29(35)31(6,37)20-10-14-26(3)22-33)12-8-9-13-25(2)17-19-30(36)32(7,38)21-11-15-27(4)23-39-28(5)34/h12-15,29-30,33,35-38H,8-11,16-23H2,1-7H3/b24-12+,25-13+,26-14+,27-15+/t29-,30-,31-,32-/m0/s1

InChI Key

FBTWHMZRGOCBMO-SYSGTNNFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daldinia concentrica	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty alcohol ester
Fatty alcohol
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.08	ALOGPS
logP	4.18	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	161.86 m³·mol⁻¹	ChemAxon
Polarizability	65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036925

Chemspider ID

78436667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101206530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Quang DN, Hashimoto T, Tanaka M, Baumgartner M, Stadler M, Asakawa Y: Chemical constituents of the ascomycete Daldinia concentrica. J Nat Prod. 2002 Dec;65(12):1869-74. doi: 10.1021/np020301h. [PubMed:12502330 ]
Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]

Showing NP-Card for (-)-Concentricol C (NP0075214)

MOL for NP0075214 ((-)-Concentricol C)

3D MOL for NP0075214 ((-)-Concentricol C)

3D SDF for NP0075214 ((-)-Concentricol C)

3D-SDF for NP0075214 ((-)-Concentricol C)

PDB for NP0075214 ((-)-Concentricol C)

3D PDB for NP0075214 ((-)-Concentricol C)

SMILES for NP0075214 ((-)-Concentricol C)

INCHI for NP0075214 ((-)-Concentricol C)

Structure for NP0075214 ((-)-Concentricol C)

3D Structure for NP0075214 ((-)-Concentricol C)